21 Ar ... etheneFrom Dataset: A24 data set: accurate CCSD(T)/CBS interaction energies with further correctionsDataset reference: Řezáč J., Hobza P., J. Chem. Theory Comput. 2013, 9, 2151−2155 Optimization level: CCSD(T)/CBS (MP2/CBS from aug-cc-pVTZ to aug-cc-pVQZ extrapolation, CCSD(T) correction calculated in aug-cc-pVDZ) Tags: dispersion Structure:
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C 0.000000000 0.667180730 -2.290248250 C 0.000000000 -0.667180730 -2.290248250 Ar -0.000000000 0.000000000 1.608292610 H -0.924007680 1.232023330 -2.289752390 H 0.924007680 1.232023330 -2.289752390 H -0.924007680 -1.232023330 -2.289752390 H 0.924007680 -1.232023330 -2.289752390 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.364 | |
| core correlation/CBS ( ) | yes | -0.002 | |
| relativity/aug-cc-pVQZ-DK | yes | -0.002 | |
| CCSDT(Q) correction/6-31G**(0.25,0.15) | yes | -0.001 |